Hi Greg,
Just FYI rdkit for Python 3.6 requires boost 1.56 which has no Python 3.6
version in your repo. I just tested Linux packages, but it should be the
same for other platforms.
----
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl
2017-04-21 6:36 GMT+02:00 Greg Landrum <greg.land...@gmail.com>:
> I'm pleased to announce that the next version of the RDKit -- 2017.03
> (a.k.a. Q1 2017) -- is released. The release notes are below.
>
> The release files are on the github release page:
> *https://github.com/rdkit/rdkit/releases/tag/Release_2017_03_1
> <https://github.com/rdkit/rdkit/releases/tag/Release_2017_03_1>*
>
> We are in the process of updating the conda build scripts to reflect the
> new version and uploading the binaries to anaconda.org (https://
> anaconda.org/rdkit).
> The plan for conda binaries for this release is:
> Linux 64bit: python 2.7, 3.5, 3.6
> Mac OS 64bit: python 2.7, 3.5, 3.6
> Windows 64bit: python 2.7, 3.5, 3.6
> Windows 32bit: python 2.7
>
> Some things that will be finished over the next couple of days:
> - The conda build scripts will be updated to reflect the new version and
> new conda builds will be available in the RDKit channel at anaconda.org (
> https://anaconda.org/rdkit).
> - The homebrew script
> - The online version of the documentation at rdkit.org
>
> Thanks to everyone who submitted bug reports and suggestions for this
> release!
>
> Please let me know if you find any problems with the release or have
> suggestions for the next one, which is scheduled for September 2017.
>
> Best Regards,
> -greg
>
> # Release_2017.03.1
> (Changes relative to Release_2016.09.1)
>
> ## Important
> - The fix for bug #879 changes the definition of the layered fingerprint.
> This means that all database columns using layered fingerprints as well
> as
> all substructure search indices should be rebuilt.
> - All C++ library names now start with RDKit (see #1349).
>
> ## Acknowledgements:
> Brian Cole, David Cosgrove, JW Feng, Berend Huisman, Peter Gedeck, 'i-tub',
> Jan Holst Jensen, Brian Kelley, Rich Lewis, Brian Mack, Eloy Felix
> Manzanares,
> Stephen Roughley, Roger Sayle, Nadine Schneider, Gregor Simm, Matt Swain,
> Paolo Tosco, Riccardo Vianello, Hsiao Yi
>
> ## Highlights:
> - It's now possible (though not the default) to pickle molecule
> properties
> with the molecule
> - There's a new, and still in development, "Getting started in C++"
> document.
> - A lot of the Python code has been cleaned up
>
> ## New Features and Enhancements:
> - Add removeHs option to MolFromSmiles()
> (github issue #554 from greglandrum)
> - support a fixed bond length in the MolDraw2D code
> (github issue #565 from greglandrum)
> - Pattern fingerprint should set bits for single-atom fragments.
> (github issue #879 from greglandrum)
> - Reviewed unit tests of rdkit.ML - coverage now 63.1%
> (github pull #1148 from gedeck)
> - Reviewed unit tests of rdkit.VLib - coverage now 67.1%
> (github pull #1149 from gedeck)
> - Removes exponetial numBonds behavior
> (github pull #1154 from bp-kelley)
> - Exposes normalize option to GetFlattenedFunctionalGroupHierarchy
> (github pull #1165 from bp-kelley)
> - Expose RWMol.ReplaceBond to Python
> (github pull #1174 from coleb)
> - Review of rdkit.Chem.Fraggle code
> (github pull #1184 from gedeck)
> - Add support for dative bonds.
> (github pull #1190 from janholstjensen)
> - Python 3 compatibility (issue #398)
> (github pull #1192 from gedeck)
> - 1194: Review assignments of range in Python code
> (github pull #1195 from gedeck)
> - Moved GenerateDepictionMatching[23]DStructure from Allchem.py to C++
> (github pull #1197 from DavidACosgrove)
> - Review rdkit.Chem.pharm#D modules
> (github pull #1201 from gedeck)
> - Find potential stereo bonds should return any
> (github pull #1202 from coleb)
> - Gedeck coverage sim div filters
> (github pull #1208 from gedeck)
> - Gedeck review unit test inchi
> (github pull #1209 from gedeck)
> - Coverage rdkit.Dbase
> (github pull #1210 from gedeck)
> - Coverage rdkit.DataStructs
> (github pull #1211 from gedeck)
> - UnitTestPandas works on Python3
> (github pull #1213 from gedeck)
> - Cleanup and improvement to test coverage of PandasTools
> (github pull #1215 from gedeck)
> - Cleanup of rdkit.Chem.Fingerprints
> (github pull #1217 from gedeck)
> - Optimization of UFF and MMFF forcefields
> (github pull #1218 from ptosco)
> - Support for ChemAxon Extended SMILES/SMARTS
> (github issue #1226 from greglandrum)
> - Improved test coverage for rdkit.Chem.Fingerprints
> (github pull #1243 from gedeck)
> - Adding a few tests for coverage utils
> (github pull #1244 from gedeck)
> - Make Pandastools modifications to generic RDkit functionality more
> obvious
> (github pull #1245 from gedeck)
> - Rename test file and cleanup
> (github pull #1246 from gedeck)
> - Review of rdkit.Chem.MolKey
> (github pull #1247 from gedeck)
> - Review tests in rdkit.Chem.SimpleEnum
> (github pull #1248 from gedeck)
> - Move execution of DocTests in rdkit.Chem into a UnitTest file
> (github pull #1256 from gedeck)
> - Review code in rdkit.Chem.Suppliers
> (github pull #1258 from gedeck)
> - Add python wraps
> (github pull #1259 from eloyfelix)
> - Rename file UnitTestDocTests in rdkitChem
> (github pull #1263 from gedeck)
> - Gedeck rdkit chem unit test surf
> (github pull #1267 from gedeck)
> - cleanup rdkit.Chem.Lipinski and rdkit.Chem.GraphDescriptors
> (github pull #1268 from gedeck)
> - Address Issue #1214
> (github pull #1275 from gedeck)
> - Dev/pickle properties
> (github pull #1277 from bp-kelley)
> - Remove unused test boilerplate
> (github pull #1288 from gedeck)
> - Refactored the script SDFToCSV
> (github pull #1289 from gedeck)
> - Dev/rdmmpa api update
> (github pull #1291 from bp-kelley)
> - Fix/rogers fixes
> (github pull #1293 from bp-kelley)
> - Remove expected (error) output during unit tests
> (github pull #1298 from gedeck)
> - Refactor FeatFinderCLI and add unittests
> (github pull #1299 from gedeck)
> - Refactor BuildFragmentCatalog - 1
> (github pull #1300 from gedeck)
> - Review of rdkit.Chem code - 1
> (github pull #1301 from gedeck)
> - Minor cleanup in rdkit.Chem
> (github pull #1304 from gedeck)
> - Start using py3Dmol in the notebook
> (github pull #1308 from greglandrum)
> - Add the option to match formal charges to FMCS
> (github pull #1311 from greglandrum)
> - Review of rdkit.Chem.Subshape
> (github pull #1313 from gedeck)
> - Review rdkit.Chem.UnitTestSuppliers
> (github pull #1315 from gedeck)
> - Add cis/trans tags to double bonds
> (github pull #1316 from greglandrum)
> - MolDraw2D: make custom atom labels easier
> (github issue #1322 from greglandrum)
> - MolDraw2D: allow DrawMolecules() to put all molecules in one pane
> (github issue #1325 from greglandrum)
> - Refactoring rdkit.Chem.SATIS
> (github pull #1329 from gedeck)
> - Minor cleanup of rdkit.Chem.SaltRemover
> (github pull #1330 from gedeck)
> - Review rdkit.chem.FunctionalGroups and rdkit.Chem.UnitTestSuppliers
> (github pull #1331 from gedeck)
> - Get the tests working with python 3.6
> (github pull #1332 from greglandrum)
> - add "RDKit" to the beginning of all library names
> (github pull #1349 from greglandrum)
> - Fix/sanitizerxn merge hs
> (github pull #1367 from bp-kelley)
> - Update AllChem.py
> (github pull #1378 from BerendHuisman)
>
> ## New Java Wrapper Features:
>
> ## Bug Fixes:
> - python2 code in python3 install
> (github issue #1042 from kcamnairb)
> - Fixes #1162 (resMolSupplierTest failing with boost 1.62)
> (github pull #1166 from ptosco)
> - add missing $RDKLIBS to cartridge build
> (github pull #1167 from rvianello)
> - Include <boost/cstdint.hpp> for uint64_t
> (github pull #1168 from mcs07)
> - replace std::map::at with std::map::find
> (github pull #1169 from mcs07)
> - Fix Trajectory GetSnapshot behaviour after Clear
> (github pull #1172 from mcs07)
> - Add Contrib dir to RDPaths
> (github pull #1176 from mcs07)
> - RDThreads.h: No such file or directory
> (github issue #1177 from gncs)
> - this now builds with vs2008
> (github pull #1178 from greglandrum)
> - Add information on building RDkit on macOS using conda
> (github pull #1180 from gedeck)
> - new sequence capabilities not available from either Python or Java
> (github issue #1181 from greglandrum)
> - Gets the reaction sanitization code working correctly on 32bit systems
> (github pull #1187 from greglandrum)
> - Adds RDProps to c# wrapper
> (github pull #1188 from bp-kelley)
> - fix compatibility with PostgreSQL 9.2
> (github pull #1189 from greglandrum)
> - Fixes memory leak in closeCheckMolFiles, fixes valgrind read issue in…
> (github pull #1200 from bp-kelley)
> - Support valences of 4 and 6 for Te
> (github issue #1204 from hsiaoyi0504)
> - Stereochemistry not output to SMILES when allHsExplicit=True
> (github issue #1219 from greglandrum)
> - Remove deprecated string module functions
> (github pull #1223 from gedeck)
> - Turns on -fpermissive for gcc >= 6 and boost < 1.62
> (github pull #1225 from bp-kelley)
> - all-atom RMSD used to prune conformers in embedding code, docs say
> heavy-atom RMSD is used
> (github issue #1227 from greglandrum)
> - FindPotentialStereoBonds() failure
> (github issue #1230 from greglandrum)
> - make the Pandas version checking more robust
> (github pull #1239 from greglandrum)
> - Failure to embed larger aromatic rings
> (github issue #1240 from greglandrum)
> - fixed build failure on Windows due to missing link to library
> (github pull #1241 from ptosco)
> - fixed a test failure on Windows due to CR+LF encoding
> (github pull #1242 from ptosco)
> - MolFromMolBlock sanitizing when it should not be
> (github issue #1251 from greglandrum)
> - PMI descriptors incorrect
> (github issue #1262 from greglandrum)
> - Reactions don't modify isotope unless chemical element is specified
> for the product
> (github issue #1266 from i-tub)
> - Do not include the 3D descriptors in rdkit.Chem.Descriptors.descList
> (github issue #1287 from greglandrum)
> - ring stereochemistry perception failing for spiro centers
> (github issue #1294 from greglandrum)
> - Property pickling test failing on windows
> (github issue #1348 from greglandrum)
> - Fixes overflow error in boost when compiler chooses int for enum type
> (github pull #1351 from bp-kelley)
> - Hybridization type of group 1 metals
> (github issue #1352 from richlewis42)
> - bad python docs for some distance geometry functions
> (github issue #1385 from greglandrum)
> - Bond from reactant not added to product
> (github issue #1387 from greglandrum)
> - int32_t with no namespace in MolPickler.h
> (github issue #1388 from greglandrum)
>
> ## Contrib updates:
> - Chemical reaction role assignment code from Nadine Schneider
> (github pull #1185 from NadineSchneider)
>
> ## Deprecated code (to be removed in a future release):
> - rdkit.Chem.MCS: please use rdkit.Chem.rdFMCS instead
>
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